MassBank Record: UT000060



 13-HOTrE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000060
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 13-HOTrE CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid CH$NAME: 13(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 CH$LINK: CAS 87984-82-5 CH$LINK: CAYMAN 39620 CH$LINK: NIKKAJI J532.646J
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-00di-0190000000-223f49131b479036baa8 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 96.980 15625.0 11 109.040 6250.0 4 166.960 9375.0 7 167.120 18750.0 13 177.200 53125.0 37 177.440 6250.0 4 179.040 53125.0 37 181.040 6250.0 4 181.200 6250.0 4 190.080 6250.0 4 192.092 134375.0 94 193.112 100000.0 70 195.111 496875.0 347 205.118 293750.0 205 218.160 12500.0 9 220.116 878125.0 613 220.533 12500.0 9 221.130 1431250.0 999 221.580 21875.0 15 221.920 6250.0 4 222.640 6250.0 4 223.089 350000.0 244 225.280 6250.0 4 230.960 6250.0 4 231.200 34375.0 24 236.101 325000.0 227 249.240 31250.0 22 257.120 12500.0 9 265.040 18750.0 13 265.260 9375.0 7 275.155 240625.0 168 275.440 9375.0 7 293.140 903125.0 630 //